Detailed information for compound 1818507

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.402 | Formula: C24H28BrN3O2
  • H donors: 0 H acceptors: 2 LogP: 5.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)CN(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[Br-]
  • InChi: 1S/C24H28N3O2.BrH/c1-27(2)21-12-13-22(27)15-23(14-21)29-24(28)26(20-6-4-3-5-7-20)17-19-10-8-18(16-25)9-11-19;/h3-11,21-23H,12-15,17H2,1-2H3;1H/q+1;/p-1/t21-,22+,23+;
  • InChiKey: ROIMAFYIRZIYQZ-QKYUOBHYSA-M  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, muscarinic 1 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 3 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0187 0.1172 0.1172
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0187 0.1172 0.1172
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0395 0.0395
Mycobacterium ulcerans dipeptidase PepE 0.0187 0.1172 1
Echinococcus multilocularis xaa Pro dipeptidase 0.0187 0.1172 0.1172
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0187 0.1172 0.1172
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0187 0.1172 0.1172
Toxoplasma gondii peptidase D, putative 0.0187 0.1172 0.0809
Toxoplasma gondii methionine aminopeptidase 0.0187 0.1172 0.0809
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0187 0.1172 0.5
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0187 0.1172 0.1172
Brugia malayi Methionine aminopeptidase protein type I 0.0187 0.1172 0.1172
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0395 0.0395
Leishmania major methionine aminopeptidase 2, putative 0.1507 1 1
Echinococcus multilocularis methionyl aminopeptidase 2 0.1507 1 1
Trypanosoma brucei methionine aminopeptidase 2, putative 0.1507 1 1
Mycobacterium tuberculosis Dipeptidase PepE 0.0187 0.1172 1
Mycobacterium ulcerans methionine aminopeptidase 0.0187 0.1172 1
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0187 0.1172 0.1172
Toxoplasma gondii methionine aminopeptidase 0.0187 0.1172 0.0809
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.0187 0.1172 0.1172
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0187 0.1172 0.1172
Echinococcus multilocularis Proliferation associated protein 2G4 0.0187 0.1172 0.1172
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Mycobacterium ulcerans aminopeptidase 0.0187 0.1172 1
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0187 0.1172 0.1172
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0187 0.1172 1
Echinococcus multilocularis methionine aminopeptidase, type I 0.0187 0.1172 0.1172
Echinococcus granulosus methionyl aminopeptidase 2 0.1507 1 1
Loa Loa (eye worm) hypothetical protein 0.0509 0.3322 0.3322
Echinococcus granulosus xaa pro aminopeptidase 0.0187 0.1172 0.1172
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0187 0.1172 0.1172
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0395 0.0395
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1507 1 1
Treponema pallidum aminopeptidase P 0.0187 0.1172 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0187 0.1172 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.1507 1 1
Leishmania major transcription factor-like protein 0.0187 0.1172 0.0809
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0946 0.6249 0.6249
Echinococcus granulosus xaa Pro dipeptidase 0.0187 0.1172 0.1172
Toxoplasma gondii proliferation-associated protein 2G4, putative 0.0187 0.1172 0.0809
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1507 1 1
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0187 0.1172 0.1172
Loa Loa (eye worm) hypothetical protein 0.0187 0.1172 0.1172
Onchocerca volvulus 0.0187 0.1172 0.1172
Chlamydia trachomatis methionine aminopeptidase 0.0187 0.1172 0.5
Brugia malayi DNA-binding protein, 42 kDa containing protein 0.0187 0.1172 0.1172
Plasmodium falciparum methionine aminopeptidase 2 0.1507 1 1
Leishmania major hypothetical protein, conserved 0.0187 0.1172 0.0809
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0187 0.1172 0.1172
Onchocerca volvulus Dipeptidase C homolog 0.0187 0.1172 0.1172
Echinococcus multilocularis xaa pro aminopeptidase 0.0187 0.1172 0.1172
Giardia lamblia Methionine aminopeptidase 0.1507 1 1
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0187 0.1172 0.5
Toxoplasma gondii transcriptional elongation factor FACT140 0.0187 0.1172 0.0809
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Brugia malayi metallopeptidase family M24 containing protein 0.0187 0.1172 0.1172
Treponema pallidum methionine aminopeptidase (map) 0.0187 0.1172 0.5
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0187 0.1172 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.1172 0.1172
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.1507 1 1
Brugia malayi metallopeptidase family M24 containing protein 0.0187 0.1172 0.1172
Echinococcus granulosus Proliferation associated protein 2G4 0.0187 0.1172 0.1172
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0187 0.1172 0.5
Leishmania major aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Echinococcus granulosus xaa Pro dipeptidase 0.0187 0.1172 0.1172
Entamoeba histolytica methionine aminopeptidase, putative 0.1507 1 1
Echinococcus granulosus methionine aminopeptidase type I 0.0187 0.1172 0.1172
Loa Loa (eye worm) methionine aminopeptidase type I 0.0187 0.1172 0.1172
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0187 0.1172 1
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0187 0.1172 0.1172
Mycobacterium ulcerans dipeptidase 0.0187 0.1172 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.1507 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.1507 1 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.1507 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1507 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0187 0.1172 0.1172
Echinococcus multilocularis xaa Pro dipeptidase 0.0187 0.1172 0.1172
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0187 0.1172 0.0809
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.1172 0.0809
Chlamydia trachomatis aminopeptidase P 0.0187 0.1172 0.5
Loa Loa (eye worm) DNA-binding protein 0.0187 0.1172 0.1172
Toxoplasma gondii creatinase domain-containing protein 0.0187 0.1172 0.0809
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.1507 1 1
Echinococcus granulosus FACT complex subunit SPT16 0.0187 0.1172 0.1172
Brugia malayi metallopeptidase family M24 containing protein 0.0187 0.1172 0.1172
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0187 0.1172 0.5
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0187 0.1172 0.1172
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.1507 1 1
Echinococcus multilocularis FACT complex subunit SPT16 0.0187 0.1172 0.1172
Onchocerca volvulus FACT complex subunit SPT16 homolog 0.0187 0.1172 0.1172
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0187 0.1172 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0395 0.0395
Loa Loa (eye worm) initiation factor 2-associated protein 0.1507 1 1
Loa Loa (eye worm) hypothetical protein 0.0509 0.3322 0.3322
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1507 1 1
Schistosoma mansoni peptidase 0.0187 0.1172 0.1172
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0187 0.1172 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 257.9 nM Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization ChEMBL. 17911022
IC50 (functional) = 713.9 nM Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization ChEMBL. 17911022
IC50 (functional) = 1490.1 nM Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization ChEMBL. 17911022

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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